2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol

C14H21F2NO — CID 116913438

IUPAC2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol
SMILESCC(C)C(CO)C(c1ccc(F)c(F)c1)N(C)C
InChIInChI=1S/C14H21F2NO/c1-9(2)11(8-18)14(17(3)4)10-5-6-12(15)13(16)7-10/h5-7,9,11,14,18H,8H2,1-4H3
InChIKeyNARGDHYMDBLDGV-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol

2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol (PubChem CID 116913438) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol
PubChem CID116913438
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol
SMILESCC(C)C(CO)C(c1ccc(F)c(F)c1)N(C)C
InChIInChI=1S/C14H21F2NO/c1-9(2)11(8-18)14(17(3)4)10-5-6-12(15)13(16)7-10/h5-7,9,11,14,18H,8H2,1-4H3
InChIKeyNARGDHYMDBLDGV-UHFFFAOYSA-N
XLogP2.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913506
2-(3,4-difluorophenyl)-2-(dimethylamino)ethanol
CID 54776114
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
1-(3,4-difluorophenyl)-2-ethyl-N,N,N'-trimethylpropane-1,3-diamine
CID 116913878
(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
CID 99777285
1-(3,4-difluorophenyl)ethane-1,2-diol
CID 71469386
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878
2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
2-(3,4-difluorophenyl)-2-(2-methylpropylamino)ethanol
CID 61055745
2-(3,4-difluorophenyl)pentan-3-one
CID 79307864
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine
CID 78837029

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol?
The IUPAC name of 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol (CID 116913438) is 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol is CC(C)C(CO)C(c1ccc(F)c(F)c1)N(C)C.
What is the InChIKey of 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol?
The InChIKey is NARGDHYMDBLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-9(2)11(8-18)14(17(3)4)10-5-6-12(15)13(16)7-10/h5-7,9,11,14,18H,8H2,1-4H3.
What are the key properties of 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol?
2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol has a molecular weight of 257.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol is sourced from PubChem (CID 116913438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).